Geometry & MOs

Info

ID:	174434
PubChem CID:	75763437
Reduced:	BrO3N4C17H24 (1)
Stoich.:	AB3C4D17E24 (1)
Weight, g/mol:	373.101131
ΔH_f, kcal/mol:	-76.78
Dipole, Da:	9.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.773683
Charge, e:	-1

Chem-info

IUPAC name:

1,3-dimethyl-2,6-dioxo-5-[4-(2,2,2-trifluoroethoxymethyl)benzoyl]-1,3-diazinan-4-olate

Drug info:

PubChemData

Smile

CCC1(C(=O)N(C(=O)N1)NC(=O)C[NH2+]C(C)(C)C2=CC=C(C=C2)Br)C

DOS

IR

Vibrations